Chemical Components in the PDB

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TT6 : Summary

Code

TT6

One-letter code

X

Molecule name

4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile

Formula

C12 H11 N3 S

Formal charge

0

Molecular weight

229.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nc(N)sc1Cc2ccc(cc2)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)N)Cc2ccc(cc2)C#N
Canonical SMILES CACTVS 3.385 Cc1nc(N)sc1Cc2ccc(cc2)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)N)Cc2ccc(cc2)C#N

IUPAC InChI

InChI=1S/C12H11N3S/c1-8-11(16-12(14)15-8)6-9-2-4-10(7-13)5-3-9/h2-5H,6H2,1H3,(H2,14,15)

IUPAC InChI key

GRAVLCQUTREOOB-UHFFFAOYSA-N
TT6

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-12

Last modified at

2023-05-19

Status

Released

Obsoleted

Not Assigned